tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate

C22H27F9O3 — CID 20823625

IUPACtert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate
SMILESCC(CC(F)(CCC(=O)OC(C)(C)C)C(C)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H27F9O3/c1-13(12-19(25,18(5,23)24)11-10-16(32)34-17(2,3)4)14-6-8-15(9-7-14)20(33,21(26,27)28)22(29,30)31/h6-9,13,33H,10-12H2,1-5H3
InChIKeyFLLONVSDJGPPJA-UHFFFAOYSA-N
MW510.44 g/mol
LogP6.98
Rot. Bonds8

About tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate

tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate (PubChem CID 20823625) has the molecular formula C22H27F9O3 and a molecular weight of 510.44 g/mol. Its IUPAC name is tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate.

Molecular Properties

Compound Nametert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate
PubChem CID20823625
Molecular FormulaC22H27F9O3
Molecular Weight510.44 g/mol
Exact Mass510.18
IUPAC Nametert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate
SMILESCC(CC(F)(CCC(=O)OC(C)(C)C)C(C)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C22H27F9O3/c1-13(12-19(25,18(5,23)24)11-10-16(32)34-17(2,3)4)14-6-8-15(9-7-14)20(33,21(26,27)28)22(29,30)31/h6-9,13,33H,10-12H2,1-5H3
InChIKeyFLLONVSDJGPPJA-UHFFFAOYSA-N
XLogP6.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate?
The IUPAC name of tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate (CID 20823625) is tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate.
What is the SMILES notation for tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate?
The canonical SMILES for tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate is CC(CC(F)(CCC(=O)OC(C)(C)C)C(C)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate?
The InChIKey is FLLONVSDJGPPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F9O3/c1-13(12-19(25,18(5,23)24)11-10-16(32)34-17(2,3)4)14-6-8-15(9-7-14)20(33,21(26,27)28)22(29,30)31/h6-9,13,33H,10-12H2,1-5H3.
What are the key properties of tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate?
tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate has a molecular weight of 510.44 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,1-difluoroethyl)-4-fluoro-6-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]heptanoate is sourced from PubChem (CID 20823625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).